Lurbinectedin (CED0008002)

Record Information

Version

1.0

Creation Date

2026-04-05 14:07:35 UTC

Update Date

2026-05-14 19:24:26 UTC

SynCED ID

CED0008002

Secondary Accession Numbers

CHEM103651

Identification

Common Name

Lurbinectedin

Class

Small Molecule

Description

Lurbinectedin belongs to the harmala alkaloids, a class of alkaloids and derivatives within the organic compounds. With an average molecular weight of 784.88 g/mol, Lurbinectedin is a heavy molecule. It has the chemical formula C41H44N4O10S. This compound is recorded as a source within healthcare, pharmaceuticals, and veterinary products, specifically as an antineoplastic agent. The recorded route of exposure for this substance is intravenous.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₁H₄₄N₄O₁₀S

Average Molecular Mass

784.880 g/mol

Monoisotopic Mass

784.278 g/mol

CAS Registry Number

497871-47-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=CC2=C(NC3=C2CCN[C@]32CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](CC6=C5C(O)=C(OC)C(C)=C6)[C@H](O)N4[C@@H](COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1

InChI Identifier

InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1

InChI Key

YDDMIZRDDREKEP-HWTBNCOESA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0100000900-8561911722abd5d3912f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000100-cb95dfca60d7b119184f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-0900001300-655b9f15d7e4af97f186	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-0000000900-71c215c62133ce969c97	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05po-1000000900-98fc1bac4bf9296e8e31	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-2910001500-a0dac99be59fd0946bd0	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000358	Antineoplastic agents?Antineoplastic agents are a class of synthetic chemicals used primarily in the treatment of cancer.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available

Pathways

1 pathwayPathway Source: PathBank

Lurbinectedin Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Kappa-type opioid receptor	Q2KIP6	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.258 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 2 E-value 11.4438
Click to view 3D structure	Sigma intracellular receptor 2	Q3MHW7	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.258 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 2 E-value 11.4438
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 0.3812 Supporting Reference Compounds 686 E-value 2967.85
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.255 Low confidence Statistical Significance 0.2876 Supporting Reference Compounds 406 E-value 2238.87
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.248 Low confidence Statistical Significance 0.4566 Supporting Reference Compounds 823 E-value 3554.98
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.248 Low confidence Statistical Significance 0.4892 Supporting Reference Compounds 955 E-value 3808.46
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.248 Low confidence Statistical Significance 0.3421 Supporting Reference Compounds 565 E-value 2663.53
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.255 Low confidence Statistical Significance 0.2112 Supporting Reference Compounds 234 E-value 1644.49
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.248 Low confidence Statistical Significance 0.3322 Supporting Reference Compounds 536 E-value 2585.92
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.248 Low confidence Statistical Significance 0.2801 Supporting Reference Compounds 365 E-value 2180.79
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.248 Low confidence Statistical Significance 0.2768 Supporting Reference Compounds 337 E-value 2154.87
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.248 Low confidence Statistical Significance 0.4883 Supporting Reference Compounds 953 E-value 3801.14
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.248 Low confidence Statistical Significance 0.1903 Supporting Reference Compounds 225 E-value 1481.31
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.248 Low confidence Statistical Significance 0.4307 Supporting Reference Compounds 593 E-value 3352.73
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.248 Low confidence Statistical Significance 0.4292 Supporting Reference Compounds 524 E-value 3341.05
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.255 Low confidence Statistical Significance 0.3343 Supporting Reference Compounds 380 E-value 2602.73
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.256 Low confidence Statistical Significance 0.3903 Supporting Reference Compounds 425 E-value 3038.53
Click to view 3D structure	5-hydroxytryptamine receptor 3A	P46098	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.248 Low confidence Statistical Significance 0.2626 Supporting Reference Compounds 228 E-value 2044.4
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.256 Low confidence Statistical Significance 0.6718 Supporting Reference Compounds 1103 E-value 5229.83
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.248 Low confidence Statistical Significance 0.5567 Supporting Reference Compounds 562 E-value 4333.87
Click to view 3D structure	5-hydroxytryptamine receptor 1E	P28566	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.248 Low confidence Statistical Significance 0.2254 Supporting Reference Compounds 139 E-value 1754.64
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.28 Low confidence Statistical Significance 0.4474 Supporting Reference Compounds 376 E-value 3483.21
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.227 Low confidence Statistical Significance 0.5236 Supporting Reference Compounds 451 E-value 4076.03
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.248 Low confidence Statistical Significance 0.6536 Supporting Reference Compounds 861 E-value 5088.46
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.255 Low confidence Statistical Significance 0.2888 Supporting Reference Compounds 185 E-value 2248.29